[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C20H22ClN3O3S — CID 2589762

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1
InChIInChI=1S/C20H22ClN3O3S/c1-4-12(2)22-18(25)11-27-20(26)17-9-15-13(3)23-24(19(15)28-17)10-14-7-5-6-8-16(14)21/h5-9,12H,4,10-11H2,1-3H3,(H,22,25)/t12-/m1/s1
InChIKeyNQOLSNKMWSXURD-GFCCVEGCSA-N
MW419.93 g/mol
LogP4.18
Rot. Bonds7

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2589762) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2589762
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1
InChIInChI=1S/C20H22ClN3O3S/c1-4-12(2)22-18(25)11-27-20(26)17-9-15-13(3)23-24(19(15)28-17)10-14-7-5-6-8-16(14)21/h5-9,12H,4,10-11H2,1-3H3,(H,22,25)/t12-/m1/s1
InChIKeyNQOLSNKMWSXURD-GFCCVEGCSA-N
XLogP4.18
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 18078979
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664450
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 42979221
(2-oxo-2-pyrrolidin-1-ylethyl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2099748
N-[(2S)-1-aminopropan-2-yl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120507373
2-(2-chlorophenoxy)ethyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3970434
N-(1-amino-2-methylpropan-2-yl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119523822
(2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633544
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 46675086
(2-amino-2-oxoethyl) 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2626404
N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119498006
2-(2,4-dichlorophenoxy)ethyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5108238

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2589762) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is CC[C@@H](C)NC(=O)COC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is NQOLSNKMWSXURD-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-4-12(2)22-18(25)11-27-20(26)17-9-15-13(3)23-24(19(15)28-17)10-14-7-5-6-8-16(14)21/h5-9,12H,4,10-11H2,1-3H3,(H,22,25)/t12-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 419.93 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2589762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).